Search Results - "Zimmermann, Markus O"

Quadruple Target Evaluation of Diversity-Optimized Halogen-Enriched Fragments (HEFLibs) Reveals Substantial Ligand Efficiency for AP2-Associated Protein Kinase 1 (AAK1) by Dammann, Marcel, Kramer, Markus, Zimmermann, Markus O, Boeckler, Frank M

“…Fragment-based drug discovery is one of the most utilized approaches for the identification of novel weakly binding ligands, by efficiently covering a wide…”
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Discovery of Ircinianin Lactones B and C-Two New Cyclic Sesterterpenes from the Marine Sponge Ircinia wistarii by Majer, Thomas, Bhattarai, Keshab, Straetener, Jan, Pohlmann, Justus, Cahill, Patrick, Zimmermann, Markus O, Hübner, Marc P, Kaiser, Marcel, Svenson, Johan, Schindler, Michael, Brötz-Oesterhelt, Heike, Boeckler, Frank M, Gross, Harald

“…Two new ircinianin-type sesterterpenoids, ircinianin lactone B and ircinianin lactone C ( and ), together with five known entities from the ircinianin compound…”
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Addressing Methionine in Molecular Design through Directed Sulfur–Halogen Bonds by Wilcken, Rainer, Zimmermann, Markus O, Lange, Andreas, Zahn, Stefan, Kirchner, Barbara, Boeckler, Frank M

“…Halogen bonds are directional interactions involving an electron donor as binding partner. Employing quantum chemical calculations, we explore how they can be…”
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Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere by Wilcken, Rainer, Zimmermann, Markus O, Bauer, Matthias R, Rutherford, Trevor J, Fersht, Alan R, Joerger, Andreas C, Boeckler, Frank M

“…Bioisosteric replacements are widely used in medicinal chemistry to improve physicochemical and ADME properties of molecules while retaining or improving…”
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Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology by Wilcken, Rainer, Zimmermann, Markus O, Lange, Andreas, Joerger, Andreas C, Boeckler, Frank M

“…Halogen bonding has been known in material science for decades, but until recently, halogen bonds in protein–ligand interactions were largely the result of…”
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Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes by Dammann, Marcel, Stahlecker, Jason, Zimmermann, Markus O., Klett, Theresa, Rotzinger, Kilian, Kramer, Markus, Coles, Murray, Stehle, Thilo, Boeckler, Frank M.

“…We conceived the Halogen-Enriched Fragment Library (HEFLib) to investigate the potential of halogen bonds in the early stages of drug discovery. As the number…”
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Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53 by Wilcken, Rainer, Liu, Xiangrui, Zimmermann, Markus O., Rutherford, Trevor J., Fersht, Alan R., Joerger, Andreas C., Boeckler, Frank M.

“…The destabilizing p53 cancer mutation Y220C creates a druggable surface crevice. We developed a strategy exploiting halogen bonding for lead discovery to…”
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Principles and Applications of CF2X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery by Vaas, Sebastian, Zimmermann, Markus O., Schollmeyer, Dieter, Stahlecker, Jason, Engelhardt, Marc U., Rheinganz, Janosch, Drotleff, Bernhard, Olfert, Matthias, Lämmerhofer, Michael, Kramer, Markus, Stehle, Thilo, Boeckler, Frank M.

“…As an orthogonal principle to the established (hetero)­aryl halides, we herein highlight the usefulness of CF2X (X = Cl, Br, or I) moieties. Using tool…”
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Scaffold Effects on Halogen Bonding Strength by Lange, Andreas, Heidrich, Johannes, Zimmermann, Markus O, Exner, Thomas E, Boeckler, Frank M

“…Halogen bonds have become increasingly popular interactions in molecular design and drug discovery. One of the key features is the strong dependence of the…”
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Halogen Bonding on Water─A Drop in the Ocean? by Engelhardt, Marc U, Zimmermann, Markus O, Dammann, Marcel, Stahlecker, Jason, Poso, Antti, Kronenberger, Thales, Kunick, Conrad, Stehle, Thilo, Boeckler, Frank M

“…Halogen bonding is a valuable interaction in drug design, offering an unconventional way to influence affinity and selectivity by leveraging the halogen atoms'…”
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Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore by Zimmermann, Markus O, Lange, Andreas, Boeckler, Frank M

“…We present a QM-derived empirical scoring function for the interaction between aromatic halogenated ligands and the carbonyl oxygen atom of the protein…”
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Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery by Vaas, Sebastian, Zimmermann, Markus O, Schollmeyer, Dieter, Stahlecker, Jason, Engelhardt, Marc U, Rheinganz, Janosch, Drotleff, Bernhard, Olfert, Matthias, Lämmerhofer, Michael, Kramer, Markus, Stehle, Thilo, Boeckler, Frank M

“…As an orthogonal principle to the established (hetero)aryl halides, we herein highlight the usefulness of CF X (X = Cl, Br, or I) moieties. Using tool…”
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Using halogen bonds to address the protein backbone: a systematic evaluation by Wilcken, Rainer, Zimmermann, Markus O., Lange, Andreas, Zahn, Stefan, Boeckler, Frank M.

“…Halogen bonds are specific embodiments of the sigma hole bonding paradigm. They represent directional interactions between the halogens chlorine, bromine, or…”
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Targeting the Gatekeeper MET146 of C‑Jun N‑Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond by Lange, Andreas, Günther, Marcel, Büttner, Felix Michael, Zimmermann, Markus O, Heidrich, Johannes, Hennig, Susanne, Zahn, Stefan, Schall, Christoph, Sievers-Engler, Adrian, Ansideri, Francesco, Koch, Pierre, Laemmerhofer, Michael, Stehle, Thilo, Laufer, Stefan A, Boeckler, Frank M

“…We target the gatekeeper MET146 of c-Jun N-terminal kinase 3 (JNK3) to exemplify the applicability of X···S halogen bonds in molecular design using…”
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Synthesis of Amino Acids Bearing Halodifluoromethyl Moieties and Their Application to p53-Derived Peptides Binding to Mdm2/Mdm4 by Vaas, Sebastian, Zimmermann, Markus O, Klett, Theresa, Boeckler, Frank M

“…Therapeutic peptides are a significant class of drugs in the treatment of a wide range of diseases. To enhance their properties, such as stability or binding…”
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Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine by Zimmermann, Markus O, Lange, Andreas, Zahn, Stefan, Exner, Thomas E, Boeckler, Frank M

“…Using halogen-specific Connolly type molecular surfaces, we herein invented a new type of surface-based interaction analysis employed for the study of halogen…”
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Revisiting a challenging p53 binding site: a diversity-optimized HEFLib reveals diverse binding modes in T-p53C-Y220C by Stahlecker, Jason, Klett, Theresa, Schwer, Martin, Jaag, Simon, Dammann, Marcel, Ernst, Larissa N, Braun, Michael B, Zimmermann, Markus O, Kramer, Markus, Lämmerhofer, Michael, Stehle, Thilo, Coles, Murray, Boeckler, Frank M

“…The cellular tumor antigen p53 is a key component in cell cycle control. The mutation Y220C heavily destabilizes the protein thermally but yields a druggable…”
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Tri- and Tetrasubstituted Pyrazole Derivates: Regioisomerism Switches Activity from p38MAP Kinase to Important Cancer Kinases by Thaher, Bassam Abu, Arnsmann, Martina, Totzke, Frank, Ehlert, Jan E, Kubbutat, Michael H. G, Schächtele, Christoph, Zimmermann, Markus O, Koch, Pierre, Boeckler, Frank M, Laufer, Stefan A

“…In the course of searching for new p38α MAP kinase inhibitors, we found that the regioisomeric switch from…”
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Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery by Zimmermann, Markus O, Lange, Andreas, Wilcken, Rainer, Cieslik, Markus B, Exner, Thomas E, Joerger, Andreas C, Koch, Pierre, Boeckler, Frank M

“…Halogen bonding has recently experienced a renaissance, gaining increased recognition as a useful molecular interaction in the life sciences. Halogen bonds are…”
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Targeting Histidine Side Chains in Molecular Design through Nitrogen–Halogen Bonds by Lange, Andreas, Zimmermann, Markus O, Wilcken, Rainer, Zahn, Stefan, Boeckler, Frank M

“…Halogen bonds are directional noncovalent interactions that can be used to target electron donors in a protein binding site. In this study, we employ quantum…”
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